1-bromo-3-prop-2-enoxypropane

C6H11BrO — CID 43135470

IUPAC1-bromo-3-prop-2-enoxypropane
SMILESC=CCOCCCBr
InChIInChI=1S/C6H11BrO/c1-2-5-8-6-3-4-7/h2H,1,3-6H2
InChIKeyAICDXNNCCSZNJA-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.97
Rot. Bonds5

About 1-bromo-3-prop-2-enoxypropane

1-bromo-3-prop-2-enoxypropane (PubChem CID 43135470) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 1-bromo-3-prop-2-enoxypropane.

Molecular Properties

Compound Name1-bromo-3-prop-2-enoxypropane
PubChem CID43135470
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name1-bromo-3-prop-2-enoxypropane
SMILESC=CCOCCCBr
InChIInChI=1S/C6H11BrO/c1-2-5-8-6-3-4-7/h2H,1,3-6H2
InChIKeyAICDXNNCCSZNJA-UHFFFAOYSA-N
XLogP1.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-Bromoethoxy)prop-1-ene
CID 4065630
Allyl bromomethyl ether
CID 87839473
(1E)-1-bromo-3-methoxyprop-1-ene
CID 10888084
(2S)-1-bromo-2-prop-2-enoxypropane
CID 10965103
1-Bromo-2-[2-(prop-2-en-1-yloxy)ethoxy]ethane
CID 12140889
(Z)-1-bromo-4-prop-2-enoxybut-2-ene
CID 71770731
2-Bromo-3-(prop-2-en-1-yloxy)prop-1-ene
CID 11389719
1,2-Dibromo-3-prop-2-enoxypropane
CID 13108533
1-Bromo-4-prop-2-enoxybutane
CID 13574768
(E)-1-bromo-4-ethoxybut-2-ene
CID 15916381
1-Bromo-1-prop-2-enoxybutane
CID 20225455
(E)-1-bromo-3-ethoxyprop-1-ene
CID 20466288

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-prop-2-enoxypropane?
The IUPAC name of 1-bromo-3-prop-2-enoxypropane (CID 43135470) is 1-bromo-3-prop-2-enoxypropane.
What is the SMILES notation for 1-bromo-3-prop-2-enoxypropane?
The canonical SMILES for 1-bromo-3-prop-2-enoxypropane is C=CCOCCCBr.
What is the InChIKey of 1-bromo-3-prop-2-enoxypropane?
The InChIKey is AICDXNNCCSZNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-2-5-8-6-3-4-7/h2H,1,3-6H2.
What are the key properties of 1-bromo-3-prop-2-enoxypropane?
1-bromo-3-prop-2-enoxypropane has a molecular weight of 179.06 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-prop-2-enoxypropane is sourced from PubChem (CID 43135470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).